data_image0 _chemical_formula_structural C3H8C17N4ZnNC4HCHCH2C4HCHCH2CH3CH3C4OCOCH3C2H6NC4HCHCH2C4HCHCH2CH3CH3C6HCHCH2CO2H _chemical_formula_sum "C65 H50 N6 Zn1 O4" _cell_length_a 27.1361 _cell_length_b 27.2512 _cell_length_c 21.1177 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _space_group_name_H-M_alt "P 1" _space_group_IT_number 1 loop_ _space_group_symop_operation_xyz 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C1 1.0 0.42243337853338736 0.7077181685711433 0.4961020834550721 1.0000 C C2 1.0 0.40739025567006776 0.6566065207233145 0.49848171261586705 1.0000 C C3 1.0 0.3577161359463288 0.6408296033957079 0.5012949656754189 1.0000 H H1 1.0 0.2591133001649277 0.5002402234494576 0.5025524274169874 1.0000 H H2 1.0 0.6382084685935323 0.6019810692262586 0.48668779342192303 1.0000 H H3 1.0 0.6380259456739895 0.5012514140293091 0.49490942428304097 1.0000 H H4 1.0 0.497495461964759 0.7406064028968913 0.49332174466709505 1.0000 H H5 1.0 0.39705053850951877 0.7392180926211663 0.4944296087220802 1.0000 H H6 1.0 0.25927662728983103 0.6004588091215287 0.5040166903024126 1.0000 H H7 1.0 0.5004169900536367 0.3629101587295257 0.4947641973789975 1.0000 H H8 1.0 0.3991665925404384 0.36210816319758177 0.4867653933502201 1.0000 C C4 1.0 0.4747952365643929 0.3943057116246577 0.49530864418921383 1.0000 C C5 1.0 0.4896712367532616 0.44538721034503254 0.499134685302429 1.0000 C C6 1.0 0.539504796324429 0.4616723741907094 0.5033987124763124 1.0000 C C7 1.0 0.4240950775677814 0.39387979939192586 0.4912937819919612 1.0000 C C8 1.0 0.4082916848741569 0.4448017378890517 0.49395210893964275 1.0000 C C9 1.0 0.47316470036795477 0.7083234474684903 0.4954756705724765 1.0000 C C10 1.0 0.3586119204805145 0.4601772537796251 0.49701948332779405 1.0000 C C11 1.0 0.6064025769025738 0.5771366570424141 0.4916734850260093 1.0000 C C12 1.0 0.4892352995712482 0.6574899792312515 0.49724974631309377 1.0000 C C13 1.0 0.555166913870558 0.5925917605760727 0.4944670287006237 1.0000 C C14 1.0 0.6064185101374536 0.526662304609931 0.4956881045707626 1.0000 C C15 1.0 0.5552870937556909 0.5114854700860312 0.49980491166074187 1.0000 C C16 1.0 0.5392372981024979 0.6419843547009693 0.49597306724488577 1.0000 C C17 1.0 0.2912108948411517 0.575501820271924 0.5031455359862934 1.0000 C C18 1.0 0.342322706758634 0.5911629354813928 0.5018342523348873 1.0000 C C19 1.0 0.291237787818213 0.5249391280152244 0.502359884522608 1.0000 C C20 1.0 0.3425200225476775 0.509708768207804 0.5005911703199756 1.0000 N N1 1.0 0.4486407154749509 0.6264065188603143 0.498908309935512 1.0000 N N2 1.0 0.44888329005555755 0.47575715253072987 0.49736782888094067 1.0000 N N3 1.0 0.5244929041895406 0.5518896132796962 0.49838079801719937 1.0000 N N4 1.0 0.3732202510874625 0.5505126991792564 0.5006071625631021 1.0000 Zn Zn1 1.0 0.4486711684840363 0.5513199795590074 0.49950244574720326 1.0000 N N5 1.0 0.576966661396523 0.6793452229789975 0.49850523428498433 1.0000 C C21 1.0 0.594128089645639 0.7014207539394468 0.4419329529070852 1.0000 C C22 1.0 0.6325119376478042 0.7368828806196653 0.44183466357781837 1.0000 C C23 1.0 0.574223257759139 0.6875074806019585 0.3824086184876969 1.0000 C C24 1.0 0.6475142197347201 0.7594103467737611 0.3851686996896982 1.0000 H H9 1.0 0.6502468027623652 0.7474228770847732 0.4869607413335009 1.0000 C C25 1.0 0.590190637882656 0.7100636517866191 0.3262643663286552 1.0000 H H10 1.0 0.545681324854582 0.658604587616946 0.38061245522398285 1.0000 C C26 1.0 0.6263337628284424 0.747339959921742 0.3260477354675398 1.0000 H H11 1.0 0.6768144518008938 0.7877270837825993 0.38742394839769934 1.0000 H H12 1.0 0.5734491213241951 0.6981923510934299 0.28093944529293974 1.0000 C C27 1.0 0.589523271299994 0.6973449207125657 0.5603755363712684 1.0000 C C28 1.0 0.6044435574447973 0.6639997634794904 0.6080284940875508 1.0000 C C29 1.0 0.5858244982487031 0.7476351363533099 0.5765177449113582 1.0000 C C30 1.0 0.6155721486832654 0.6804041290472834 0.669382603768349 1.0000 H H13 1.0 0.6075863842248229 0.6245458645450181 0.5964754586105515 1.0000 C C31 1.0 0.5974661110745955 0.7636782726304838 0.6380210204723789 1.0000 H H14 1.0 0.5737035780598728 0.7744348958011809 0.5403729413185947 1.0000 C C32 1.0 0.6124773957104024 0.7305717413273751 0.6858591112733181 1.0000 H H15 1.0 0.6274040543143934 0.6532235018106611 0.7053732460415167 1.0000 H H16 1.0 0.5940457816320702 0.8032054197887535 0.6496708457647098 1.0000 C C33 1.0 0.6254552192023168 0.748191603533808 0.7517589438822382 1.0000 H H17 1.0 0.6119471243978559 0.7224370080980456 0.788871784553259 1.0000 H H18 1.0 0.666160543926097 0.751376104839511 0.7580474341456893 1.0000 H H19 1.0 0.6093719337292652 0.7849558922516906 0.7615666467721115 1.0000 C C34 1.0 0.6400058162359636 0.7744381825451481 0.2660634769306719 1.0000 H H20 1.0 0.6781404370016704 0.7892869292382506 0.26834963828752656 1.0000 H H21 1.0 0.6373924143376903 0.7504519869662195 0.2235224884547691 1.0000 H H22 1.0 0.6148665162981158 0.806240125738624 0.2577635667364975 1.0000 C C35 1.0 0.3185128543637675 0.6799679276840875 0.49969476144369224 1.0000 C C36 1.0 0.2973756452310269 0.7036200382137134 0.5532406124229429 1.0000 C C37 1.0 0.3023541714317876 0.6950993040900589 0.43811650335163577 1.0000 C C38 1.0 0.26120455073751625 0.7407500086358827 0.5445775065513199 1.0000 O O1 1.0 0.30748639148918594 0.6959297538444845 0.6163192661785819 1.0000 C C39 1.0 0.2663958894332475 0.7317057411906253 0.42972321870811464 1.0000 O O2 1.0 0.3253646976308554 0.6710117358084271 0.3887910370395707 1.0000 C C40 1.0 0.2462238807561269 0.754392245580752 0.4838650102183106 1.0000 H H23 1.0 0.24588797618684186 0.7584767129436639 0.5873575053603242 1.0000 H H24 1.0 0.2540973456243462 0.7423433953775438 0.38187122793071265 1.0000 H H25 1.0 0.21794681826682885 0.7832789618341303 0.4779441148776698 1.0000 C C41 1.0 0.3118816137694311 0.6854931824343583 0.3260875027616314 1.0000 C C42 1.0 0.341313819852783 0.658962923842134 0.6373931741411244 1.0000 H H26 1.0 0.3353621577613769 0.6634540021901035 0.2936779023306493 1.0000 H H27 1.0 0.31884493302315664 0.7253701088979038 0.31762381337536333 1.0000 H H28 1.0 0.2722551728894516 0.677595988787088 0.31589880742414617 1.0000 H H29 1.0 0.3417278969012254 0.6626540560629983 0.689792770225561 1.0000 H H30 1.0 0.3791726148561689 0.6650776452465429 0.6187416729516024 1.0000 H H31 1.0 0.3288115367390636 0.62135631335089 0.6243617445567431 1.0000 N N6 1.0 0.3215641331425717 0.42221846162173715 0.4996719876154967 1.0000 C C43 1.0 0.2988979081874394 0.4051973589973327 0.4432755759508555 1.0000 C C44 1.0 0.2668069735374398 0.3640800206467108 0.44288484476063805 1.0000 C C45 1.0 0.3085125120039808 0.42842818482539224 0.38439223315873194 1.0000 C C46 1.0 0.2435952145014213 0.3489278049410717 0.38669705829597634 1.0000 H H32 1.0 0.25958641935346577 0.3440378141037243 0.4874002418796012 1.0000 C C47 1.0 0.28568725258994243 0.41215976495945883 0.3285668083331919 1.0000 H H33 1.0 0.3341498497395571 0.4599221873799697 0.38271695007167583 1.0000 C C48 1.0 0.2518879293087874 0.37268922197607585 0.3282295223164447 1.0000 H H34 1.0 0.217890810421012 0.31733538738683403 0.38877244126136773 1.0000 H H35 1.0 0.29396586645317097 0.4314816412669902 0.2835933942765448 1.0000 C C49 1.0 0.3031621614742697 0.41086426928751574 0.5615322361311871 1.0000 C C50 1.0 0.33658676577656743 0.40252595405958913 0.611802932198094 1.0000 C C51 1.0 0.25204664455564113 0.40937690529024606 0.5750990313740669 1.0000 C C52 1.0 0.3193344204122756 0.39190840887616085 0.6730038441922896 1.0000 H H36 1.0 0.37663498813822965 0.40416864634887334 0.6025450461990448 1.0000 C C53 1.0 0.23533002205122672 0.3983112771395316 0.6363167887996434 1.0000 H H37 1.0 0.22505842071527823 0.4169641205016503 0.5370850402413283 1.0000 C C54 1.0 0.2685098241780496 0.389051348565259 0.6866215763561156 1.0000 H H38 1.0 0.3464480349493762 0.3852192518771982 0.7113220554991099 1.0000 H H39 1.0 0.19513429798531548 0.39736900027781596 0.645564177317189 1.0000 C C55 1.0 0.2502517243000728 0.3755856890422364 0.751997816458439 1.0000 H H40 1.0 0.23728673259519392 0.33675168990566534 0.7531566973341467 1.0000 H H41 1.0 0.27989030755981603 0.3791972349260892 0.7881410826674302 1.0000 H H42 1.0 0.2186372644993109 0.39886473821804297 0.7671719980481715 1.0000 C C56 1.0 0.22506906027946105 0.35774556397871315 0.2684070186543048 1.0000 H H43 1.0 0.2507837220837603 0.35301223408946597 0.22769770671771392 1.0000 H H44 1.0 0.20486881980016278 0.3225652245490198 0.2748570020311501 1.0000 H H45 1.0 0.19739707448495905 0.38591062024023626 0.2538023358427088 1.0000 C C57 1.0 0.5766990685777068 0.4248283280238056 0.510214330435202 1.0000 C C58 1.0 0.6084177118645286 0.39269472314749215 0.5169010991312274 1.0000 C C59 1.0 0.6455044858872993 0.35533440123614407 0.5176857118189699 1.0000 C C60 1.0 0.6643139820526962 0.33579519948818476 0.5752263751617469 1.0000 C C61 1.0 0.6638352902782211 0.3370535945205414 0.45904481722921214 1.0000 C C62 1.0 0.7007195843483385 0.29933717903940205 0.5739364727960721 1.0000 H H46 1.0 0.6499499593880648 0.3495670189933548 0.62095740265412 1.0000 C C63 1.0 0.7001388792447375 0.30065695365631195 0.4581357128211499 1.0000 H H47 1.0 0.6485719908484534 0.3520634481941814 0.4144942269745635 1.0000 C C64 1.0 0.718950011783422 0.2815870968893633 0.5155241615724416 1.0000 H H48 1.0 0.7153195781515991 0.2840234738631338 0.6186164911841102 1.0000 H H49 1.0 0.7147774287075747 0.2859393615214454 0.4130595820911528 1.0000 C C65 1.0 0.7579137531803566 0.2430574793827921 0.5118040001484212 1.0000 O O3 1.0 0.7751392680806929 0.22647203563449383 0.4622085076209874 1.0000 O O4 1.0 0.7735349860745461 0.22754413059097112 0.5705115516348589 1.0000 H H50 1.0 0.7993974974006681 0.20309159951436384 0.5603670606435044 1.0000